Accelerated search for BaTiO3-based piezoelectrics with vertical morphotropic phase boundary using Bayesian learning

被引：111

作者：

Xue, Dezhen ^{[1
,2
]}

Balachandran, Prasanna V. ^{[1
]}

Yuan, Ruihao ^{[2
]}

Hu, Tao ^{[3
]}

Qian, Xiaoning ^{[3
]}

Dougherty, Edward R. ^{[3
]}

Lookman, Turab ^{[1
]}

机构：

[1] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA

[2] Xi An Jiao Tong Univ, State Key Lab Mech Behav Mat, Xian 710049, Peoples R China

[3] Texas A&M Univ, Dept Elect & Comp Engn, College Stn, TX 77843 USA

来源：

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA | 2016年 / 113卷 / 47期

基金：

美国国家科学基金会;

关键词：

piezoelectric materials; materials informatics; Bayesian learning; morphotropic phase boundary; Pb-free materials; SPONTANEOUS POLARIZATION; TEMPERATURE; DESIGN; CLASSIFICATION; GENE;

D O I：

10.1073/pnas.1607412113

中图分类号：

O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

An outstanding challenge in the nascent field of materials informatics is to incorporate materials knowledge in a robust Bayesian approach to guide the discovery of new materials. Utilizing inputs from known phase diagrams, features or material descriptors that are known to affect the ferroelectric response, and Landau-Devonshire theory, we demonstrate our approach for BaTiO3-based piezoelectrics with the desired target of a vertical morphotropic phase boundary. We predict, synthesize, and characterize a solid solution, (Ba0.5Ca0.5)TiO3-Ba(Ti0.7Zr0.3)O-3, with piezoelectric properties that show better temperature reliability than other BaTiO3-based piezoelectrics in our initial training data.

引用

页码：13301 / 13306

页数：6

共 45 条

[1] ATOMIC DISPLACEMENT RELATIONSHIP TO CURIE TEMPERATURE AND SPONTANEOUS POLARIZATION IN DISPLACIVE FERROELECTRICS [J].

ABRAHAMS, SC ;

KURTZ, SK ;

JAMIESON, PB .

PHYSICAL REVIEW, 1968, 172 (02) :551-&

[2] Origin of morphotropic phase boundaries in ferroelectrics [J].

Ahart, Muhtar ;

Somayazulu, Maddury ;

Cohen, R. E. ;

Ganesh, P. ;

Dera, Przemyslaw ;

Mao, Ho-Kwang ;

Hemley, Russell J. ;

Ren, Yang ;

Liermann, Peter ;

Wu, Zhigang .

NATURE, 2008, 451 (7178) :545-U2

[3]

[Anonymous], 2011, MAT GEN IN GLOB COMP

[4] Screening for high-performance piezoelectrics using high-throughput density functional theory [J].

Armiento, Rickard ;

Kozinsky, Boris ;

Fornari, Marco ;

Ceder, Gerbrand .

PHYSICAL REVIEW B, 2011, 84 (01)

[5] Structure-Curie temperature relationships in BaTiO3-based ferroelectric perovskites: Anomalous behavior of (Ba,Cd)TiO3 from DFT, statistical inference, and experiments [J].

Balachandran, Prasanna V. ;

Xue, Dezhen ;

Lookman, Turab .

PHYSICAL REVIEW B, 2016, 93 (14)

[6] Adaptive Strategies for Materials Design using Uncertainties [J].

Balachandran, Prasanna V. ;

Xue, Dezhen ;

Theiler, James ;

Hogden, John ;

Lookman, Turab .

SCIENTIFIC REPORTS, 2016, 6

[7] Materials Prediction via Classification Learning [J].

Balachandran, Prasanna V. ;

Theiler, James ;

Rondinelli, James M. ;

Lookman, Turab .

SCIENTIFIC REPORTS, 2015, 5

[8] Identifying the 'inorganic gene' for high-temperature piezoelectric perovskites through statistical learning [J].

Balachandran, Prasanna V. ;

Broderick, Scott R. ;

Rajan, Krishna .

PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 2011, 467 (2132) :2271-2290

[9]

Bellaiche L, 2000, PHYS REV B, V61, P7877, DOI 10.1103/PhysRevB.61.7877

[10] Spontaneous polarization and piezoelectric constants of III-V nitrides [J].

Bernardini, F ;

Fiorentini, V ;

Vanderbilt, D .

PHYSICAL REVIEW B, 1997, 56 (16) :10024-10027

← 1 2 3 4 5 →